target_rmat_ci_module Module Reference

Target Rmat CI module. More...

Data Types
type	target_rmat_ci
	This class handles the storage of target CI coefficients. More...

Functions/Subroutines
subroutine	initialize_cirmat (this, set, nstat, num_csfs, phase_, core_energy)
	Sets up and allocates eigenvalues and eigenvectors. More...
subroutine	print_cirmat (this)
	Prints the eigen-energies of the target states stored. More...
subroutine	print_vecs (this)
	Print vectors to standard output. More...
real(wp) function	get_coefficient_ci (this, target_state, configuration_idx)
	Get the specific coefficient for a target state and configuration. More...
subroutine, public	read_ci_mat (option, cirmats)
	Reads the target coefficients from file. More...
subroutine	store_eigenvalues (this, eigenvalues, diagonals, num_eigenpairs, vec_dimen)
	Save eigenvalues from diagonalizer. More...
subroutine	store_eigenvector (this, eigenvector, vec_dimen)
	Save eigenvector from diagonalizer. More...
subroutine	export_eigenvalues (this, eigenvalues, diagonals, num_eigenpairs, vec_dimen, ei, iphz)
	To be overriden by derived types. More...
subroutine	modify_diagonal (this, value)
	Dummy subroutine. More...
subroutine	modify_l2_diagonal (this, value)
	Dummy subroutine. More...

Detailed Description

Target Rmat CI module.

Authors

A Al-Refaie

Date

2017

Handles the storage of the target coefficients for the contracted Hamiltonian.

Note

30/01/2017 - Ahmed Al-Refaie: Initial Revision

16/01/2019 - Jakub Benda: Unifom coding style and expanded documentation.

Function/Subroutine Documentation

export_eigenvalues()

subroutine target_rmat_ci_module::export_eigenvalues ( class(target_rmat_ci)  this, real(wp), dimension(num_eigenpairs), intent(in)  eigenvalues, real(wp), dimension(vec_dimen), intent(in)  diagonals, integer, intent(in)  num_eigenpairs, integer, intent(in)  vec_dimen, real(wp), dimension(:), allocatable  ei, integer, dimension(:), allocatable  iphz  )

private

To be overriden by derived types.

Authors

J Benda

Date

2018

This subroutine body was added so that Target_RMat_CI does not need to be abstract. Otherwise there were problems with compilation using non-Intel compilers.

Definition at line 285 of file Target_RMat_CI_module.f90.

get_coefficient_ci()

real(wp) function target_rmat_ci_module::get_coefficient_ci ( class(target_rmat_ci)  this, integer, intent(in)  target_state, integer, intent(in)  configuration_idx  )

private

Get the specific coefficient for a target state and configuration.

Authors

A Al-Refaie

Date

2017

Parameters

[in]	this	Target CI object to query.
[in]	target_state	Which target state to get from.
[in]	configuration_idx	Which particular coefficient to get.

Returns

The resultant coefficient.

Definition at line 171 of file Target_RMat_CI_module.f90.

initialize_cirmat()

subroutine target_rmat_ci_module::initialize_cirmat ( class(target_rmat_ci)  this, integer, intent(in)  set, integer, intent(in)  nstat, integer, intent(in)  num_csfs, type(phase), intent(in), target  phase_, real(wp), intent(in)  core_energy  )

private

Sets up and allocates eigenvalues and eigenvectors.

Authors

A Al-Refaie

Date

2017

Parameters

[in,out]	this	Target CI object to initialize.
[in]	set	Which CI set this belongs to
[in]	nstat	Number of eigenpairs/target states
[in]	num_csfs	Size of the eigenvectors/number of ci coefficients per target state
[in]	phase_	Not used
[in]	core_energy	Core energy used for eigenvalue printing

Definition at line 89 of file Target_RMat_CI_module.f90.

modify_diagonal()

subroutine target_rmat_ci_module::modify_diagonal	(	class(target_rmat_ci), intent(in)	this,
		real(wp), intent(inout)	value
	)

Dummy subroutine.

Authors

A Al-Refaie

Date

2017

Has no effect.

Definition at line 301 of file Target_RMat_CI_module.f90.

modify_l2_diagonal()

subroutine target_rmat_ci_module::modify_l2_diagonal ( class(target_rmat_ci), intent(in)  this, real(wp), intent(inout)  value  )

private

Dummy subroutine.

Authors

A Al-Refaie

Date

2017

Has no effect.

Definition at line 318 of file Target_RMat_CI_module.f90.

print_cirmat()

subroutine target_rmat_ci_module::print_cirmat ( class(target_rmat_ci)  this )

private

Prints the eigen-energies of the target states stored.

Authors

A Al-Refaie

Date

2017

Definition at line 127 of file Target_RMat_CI_module.f90.

print_vecs()

subroutine target_rmat_ci_module::print_vecs ( class(target_rmat_ci)  this )

private

Print vectors to standard output.

Authors

A Al-Refaie

Date

2017

Definition at line 147 of file Target_RMat_CI_module.f90.

read_ci_mat()

subroutine, public target_rmat_ci_module::read_ci_mat	(	class(options), intent(in)	option,
		class(target_rmat_ci), dimension(:), intent(inout)	cirmats
	)

Reads the target coefficients from file.

Authors

A Al-Refaie

Date

2017

Parameters

[in]	option	An initialized Options object.
[in]	cirmats	An allocated and initialized array of target CI objects.

Definition at line 187 of file Target_RMat_CI_module.f90.

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store_eigenvalues()

subroutine target_rmat_ci_module::store_eigenvalues ( class(target_rmat_ci)  this, real(wp), dimension(num_eigenpairs), intent(in)  eigenvalues, real(wp), dimension(vec_dimen), intent(in)  diagonals, integer, intent(in)  num_eigenpairs, integer, intent(in)  vec_dimen  )

private

Save eigenvalues from diagonalizer.

Authors

A Al-Refaie

Date

2017

Copy eigenvalues obtained by the diagonalizer to internal storage of Target_RMat_CI.

Definition at line 247 of file Target_RMat_CI_module.f90.

store_eigenvector()

subroutine target_rmat_ci_module::store_eigenvector ( class(target_rmat_ci)  this, real(wp), dimension(vec_dimen), intent(in)  eigenvector, integer, intent(in)  vec_dimen  )

private

Save eigenvector from diagonalizer.

Authors

A Al-Refaie

Date

2017

Copy eigenvector obtained by the diagonalizer to internal storage of Target_RMat_CI.

Definition at line 267 of file Target_RMat_CI_module.f90.